Designing of Blue‐P/HfZrCO 2 vdW Heterostructure for Sunlight‐Driven Water Splitting Photocatalyst

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In this work, several van der Waals (vdW) heterostructures based on blue‐P and HfZrCO 2 monolayers are designed. Among them, the two most stable configurations, AD‐HS and AJ‐HS (AD and AJ stacking blue‐P/HfZrCO 2 vdW heterostructure), are selected for further investigation. By applying biaxial strain along the stacking direction, the band structures of both AD‐HS and AJ‐HS are modulated, achieving a transition from type‐I to type‐II band alignment. Subsequently, their electronic properties, photocatalytic performance, and optical absorption spectra to evaluate their potential as photocatalysts for water splitting are systematically examined. The results show that the AD‐HS(2%) is a potential neutral water splitting photocatalyst, while the AJ‐HS(2%) is a potential acidic water splitting photocatalyst.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.